CID 139489664

2376389-31-8

Structural Information

Molecular Formula
C16H12ClF3N4O2
SMILES
COC1=NC=C(C(=C1)C2=C(C=CC(=C2)Cl)N3C=C(N=N3)C(F)(F)F)OC
InChI
InChI=1S/C16H12ClF3N4O2/c1-25-13-7-21-15(26-2)6-11(13)10-5-9(17)3-4-12(10)24-8-14(22-23-24)16(18,19)20/h3-8H,1-2H3
InChIKey
JNGTVUGZQIPVHH-UHFFFAOYSA-N
Compound name
4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2,5-dimethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

384.0601 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06738 183.9
[M+Na]+ 407.04932 196.3
[M-H]- 383.05282 185.8
[M+NH4]+ 402.09392 193.0
[M+K]+ 423.02326 189.2
[M+H-H2O]+ 367.05736 170.6
[M+HCOO]- 429.05830 194.8
[M+CH3COO]- 443.07395 215.9
[M+Na-2H]- 405.03477 185.3
[M]+ 384.05955 186.8
[M]- 384.06065 186.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe